National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 10 A1 3073  
2 A1 3083 982 A1 2101  
3 A1 2162 747 A1 1415  
4 A1 2162 987 A1 1175  
5 A1 1393 828 B1 565 B1 and B2 switched
6 A1 1393 987 B1 406 B1 and B2 switched
7 A1 1190 -1960 B2 3150 B1 and B2 switched
8 A1 1190 80 B2 1110 B1 and B2 switched
9 B1 565 145 B2 420 B1 and B2 switched
10 B1 565        
11 B1 426        
12 B1 426        
13 B2 3197        
14 B2 3197        
15 B2 1072        
16 B2 1072        
17 B2 412        
18 B2 412        
The calculated vibrational frequencies were scaled by 0.951

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.